3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione

C42H39ClN8O6 — CID 169022607

About 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione

3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione (PubChem CID 169022607) has the molecular formula C42H39ClN8O6 and a molecular weight of 787.28 g/mol. Its IUPAC name is 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione.

Molecular Properties

• Compound Name: 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione
• PubChem CID: 169022607
• Molecular Formula: C42H39ClN8O6
• Molecular Weight: 787.28 g/mol
• Exact Mass: 786.27
• IUPAC Name: 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC5CN(C6CN(c7cnc8c(n7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C42H39ClN8O6/c1-41(2)39(42(3,4)40(41)57-26-9-11-29(44-5)28(43)15-26)50-19-24-14-22(8-10-27(24)36(50)54)6-7-23-17-48(18-23)25-20-49(21-25)31-16-45-33-34(46-31)38(56)51(37(33)55)30-12-13-32(52)47-35(30)53/h8-11,14-16,23,25,30,39-40H,12-13,17-21H2,1-4H3,(H,47,52,53)
• InChIKey: SMLYCXOEZHODEC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 149.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.28
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

The IUPAC name of 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione (CID 169022607) is 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione.

What is the SMILES notation for 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

The canonical SMILES for 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC5CN(C6CN(c7cnc8c(n7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

The InChIKey is SMLYCXOEZHODEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClN8O6/c1-41(2)39(42(3,4)40(41)57-26-9-11-29(44-5)28(43)15-26)50-19-24-14-22(8-10-27(24)36(50)54)6-7-23-17-48(18-23)25-20-49(21-25)31-16-45-33-34(46-31)38(56)51(37(33)55)30-12-13-32(52)47-35(30)53/h8-11,14-16,23,25,30,39-40H,12-13,17-21H2,1-4H3,(H,47,52,53).

What are the key properties of 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione has a molecular weight of 787.28 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]azetidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione is sourced from PubChem (CID 169022607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).